1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine

• ChemBase ID: 78619
• Molecular Formular: C17H26BNO2
• Molecular Mass: 287.20484
• Monoisotopic Mass: 287.20565948
• SMILES: O1B(c2cccc(c2)N2CCCCC2)OC(C1(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)N1CCCCC1
• InChI: InChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)14-9-8-10-15(13-14)19-11-6-5-7-12-19/h8-10,13H,5-7,11-12H2,1-4H3
• InChIKey: IIUXWPXCCXVCPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
• IUPAC Traditional name: 1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
• Synonyms: 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine; 1-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine; 3-(Piperidin-1-yl)benzeneboronic acid, pinacol ester

Database IDs

• CAS Number: 852227-97-5
• MDL Number: MFCD07368528
• PubChem SID: 162043382
• PubChem CID: 4961251

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.862264
• LogD (pH = 7.4): 4.8863835
• Log P: 4.8867
• Molar Refractivity: 82.2837 cm^3
• Polarizability: 33.630615 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72.3-73.8°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%; 98%